1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one

C36H33F2N5O2S — CID 169133892

IUPAC1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ncc(-c3nc(-c4cnc5c(c4)CN(C)CC5)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)cc2C1
InChIInChI=1S/C36H33F2N5O2S/c1-5-31(44)43-10-7-29-24(19-43)13-22(17-40-29)35-33(32-27(38)14-25(37)15-30(32)45-20(2)3)36-26(8-11-46-36)34(41-35)21-12-23-18-42(4)9-6-28(23)39-16-21/h5,8,11-17,20H,1,6-7,9-10,18-19H2,2-4H3
InChIKeyXORCCBRWGUGEQK-UHFFFAOYSA-N
MW637.76 g/mol
LogP7.21
Rot. Bonds6

About 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one

1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one (PubChem CID 169133892) has the molecular formula C36H33F2N5O2S and a molecular weight of 637.76 g/mol. Its IUPAC name is 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
PubChem CID169133892
Molecular FormulaC36H33F2N5O2S
Molecular Weight637.76 g/mol
Exact Mass637.23
IUPAC Name1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ncc(-c3nc(-c4cnc5c(c4)CN(C)CC5)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)cc2C1
InChIInChI=1S/C36H33F2N5O2S/c1-5-31(44)43-10-7-29-24(19-43)13-22(17-40-29)35-33(32-27(38)14-25(37)15-30(32)45-20(2)3)36-26(8-11-46-36)34(41-35)21-12-23-18-42(4)9-6-28(23)39-16-21/h5,8,11-17,20H,1,6-7,9-10,18-19H2,2-4H3
InChIKeyXORCCBRWGUGEQK-UHFFFAOYSA-N
XLogP7.21
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.76
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one (CID 169133892) is 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1CCc2ncc(-c3nc(-c4cnc5c(c4)CN(C)CC5)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)cc2C1.
What is the InChIKey of 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one?
The InChIKey is XORCCBRWGUGEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F2N5O2S/c1-5-31(44)43-10-7-29-24(19-43)13-22(17-40-29)35-33(32-27(38)14-25(37)15-30(32)45-20(2)3)36-26(8-11-46-36)34(41-35)21-12-23-18-42(4)9-6-28(23)39-16-21/h5,8,11-17,20H,1,6-7,9-10,18-19H2,2-4H3.
What are the key properties of 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one?
1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one has a molecular weight of 637.76 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 169133892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).